2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide

C20H21F3N6O3 — CID 123679518

IUPAC2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(O)C(=O)NCCO)c2)c1
InChIInChI=1S/C20H21F3N6O3/c1-12-6-13(14-9-26-29(10-14)11-16(31)18(32)24-4-5-30)8-15(7-12)27-19-25-3-2-17(28-19)20(21,22)23/h2-3,6-10,16,30-31H,4-5,11H2,1H3,(H,24,32)(H,25,27,28)
InChIKeyLQIVWWJHENCLDK-UHFFFAOYSA-N
MW450.42 g/mol
LogP1.88
Rot. Bonds8

About 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide

2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide (PubChem CID 123679518) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
PubChem CID123679518
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(O)C(=O)NCCO)c2)c1
InChIInChI=1S/C20H21F3N6O3/c1-12-6-13(14-9-26-29(10-14)11-16(31)18(32)24-4-5-30)8-15(7-12)27-19-25-3-2-17(28-19)20(21,22)23/h2-3,6-10,16,30-31H,4-5,11H2,1H3,(H,24,32)(H,25,27,28)
InChIKeyLQIVWWJHENCLDK-UHFFFAOYSA-N
XLogP1.88
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208488
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 118208617
3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol
CID 67431750
1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]cyclobutan-1-ol
CID 118208884
(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol
CID 118208593
N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208830
(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
(2S)-1-[4-[3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208620

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?
The IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide (CID 123679518) is 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?
The canonical SMILES for 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(O)C(=O)NCCO)c2)c1.
What is the InChIKey of 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?
The InChIKey is LQIVWWJHENCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-12-6-13(14-9-26-29(10-14)11-16(31)18(32)24-4-5-30)8-15(7-12)27-19-25-3-2-17(28-19)20(21,22)23/h2-3,6-10,16,30-31H,4-5,11H2,1H3,(H,24,32)(H,25,27,28).
What are the key properties of 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide has a molecular weight of 450.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 123679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).